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The rational design of functional materials calls for computational methods that can provide a quantitative description of the microscopic electronic structure in large-scale simulations – a task beyond many existing computational tools. In this talk, I will introduce a promising quantum chemistry approach to addressing this challenge. I will begin with a brief summary of recent methodology advances in periodic quantum chemistry that enable reliable, accurate, and large-scale simulations of materials from first principles. After that, I will switch gears and share two recent stories about utilizing these quantum chemistry tools to study real-life materials science problems. In the first story, I will present how finite-order perturbation theory can be turned into a powerful tool for attaining both an accurate prediction of the cohesive energy of molecular crystals for pharmaceutical applications and a qualitative understanding of the nature of the electron correlation of titanium dioxide. In the second story, I will discuss how the quantitative accuracy offered by the first quantum chemistry "gold standard" simulation of realistic surface systems sheds light on a recent theory-experiment debate over the chemistry of water on the surface of aluminum oxide.
